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Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a Trp-cage

Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (41), p.23162-23168

2019

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Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (37), p.24369-24378

2018

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Unveiling adsorption generality in polymeric macromolecules

Soft matter, 2022-08, Vol.18 (34), p.6353-6359

2022

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The unfolding effects on the protein hydration shell and partial molar volume: a computational study

Physical chemistry chemical physics : PCCP, 2016-10, Vol.18 (4), p.28175-28182

2016

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On the role of polydispersity on the phase diagram of colloidal rods

Soft matter, 2023-03, Vol.19 (9), p.1732-1738

2023

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Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (36), p.19921-19934

2019

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Evolutionary Modes in Protein Observable Space: The Case of Thioredoxins

Journal of molecular evolution, 2019-07, Vol.87 (4-6), p.175-183

2019

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Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

Journal of computational chemistry, 2018-08, Vol.39 (22), p.1747-1756

2018

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CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach

Frontiers in chemistry, 2020-07, Vol.8, p.584-584

2020

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IR spectroscopy of condensed phase systems: Can the environment induce vibrational mode coupling?

Chemical physics letters, 2021-01, Vol.763, p.138168, Article 138168

2021

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Distinct dynamical features of plasmodial and human HSP70-HSP110 highlight the divergence in their chaperone-assisted protein folding

Biochimica et biophysica acta. Proteins and proteomics, 2023-11, Vol.1871 (6), p.140942-140942, Article 140942

2023

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Assessment of Multi-Scale Approaches for Computing UV–Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3170-3184

2019

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High density water clusters observed at high concentrations of the macromolecular crowder PEG400

Journal of molecular liquids, 2022-07, Vol.357, p.119038, Article 119038

2022

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Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

The journal of physical chemistry. B, 2019-08, Vol.123 (30), p.6474-6480

2019

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The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3294-3306

2020

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In silico characterization of bimolecular electron transfer reactions: The ferrocene-ferrocenium reaction as a test case

International journal of quantum chemistry, 2016-11, Vol.116 (22), p.1723-1730

2016

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Mechanistic insights into metal ions transit through threefold ferritin channel

Biochimica et biophysica acta. General subjects, 2019-02, Vol.1863 (2), p.472-480

2019

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In silico characterization of protein partial molecular volumes and hydration shells

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (46), p.3127-31277

2015

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Structural and dynamic behaviour of concentrated aqueous solutions of (poly)ethylene glycols: Insight into the impact of hydrophobicity, hydrogen bonding and chain length

Journal of molecular liquids, 2024-10, Vol.411, p.125654, Article 125654

2024

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Macromolecular vs molecular crowding in aqueous solutions: A comparative study of PEG400 and ethylene glycol

Journal of molecular liquids, 2024-01, Vol.394, p.123713, Article 123713

2024

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Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5747-5761

2020

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Analysis of L-DOPA and Droxidopa Binding to Human Beta 2-Adrenergic Receptor

Biophysical journal, 2021-02, Vol.120 (3), p.123a-123a

2021

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Colloidal adsorption in planar polymeric brushes

Nanoscale advances, 2024-01, Vol.6 (3), p.816-825

2024

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On the nature of the thermoresponsiveness of poly(2-isopropyl-2-oxazoline) in aqueous solution

Journal of molecular liquids, 2023-12, Vol.392, p.123420, Article 123420

2023

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Density discriminates between thermophilic and mesophilic proteins

Journal of biomolecular structure & dynamics, 2018-09, Vol.36 (12), p.3265-3273

2018

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Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a Trp-cage

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

Unveiling adsorption generality in polymeric macromolecules

The unfolding effects on the protein hydration shell and partial molar volume: a computational study

On the role of polydispersity on the phase diagram of colloidal rods

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models

Evolutionary Modes in Protein Observable Space: The Case of Thioredoxins

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach

IR spectroscopy of condensed phase systems: Can the environment induce vibrational mode coupling?

Distinct dynamical features of plasmodial and human HSP70-HSP110 highlight the divergence in their chaperone-assisted protein folding

Assessment of Multi-Scale Approaches for Computing UV–Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches

High density water clusters observed at high concentrations of the macromolecular crowder PEG400

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study

In silico characterization of bimolecular electron transfer reactions: The ferrocene-ferrocenium reaction as a test case

Mechanistic insights into metal ions transit through threefold ferritin channel

In silico characterization of protein partial molecular volumes and hydration shells

Structural and dynamic behaviour of concentrated aqueous solutions of (poly)ethylene glycols: Insight into the impact of hydrophobicity, hydrogen bonding and chain length

Macromolecular vs molecular crowding in aqueous solutions: A comparative study of PEG400 and ethylene glycol

Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics

Analysis of L-DOPA and Droxidopa Binding to Human Beta 2-Adrenergic Receptor

Colloidal adsorption in planar polymeric brushes

On the nature of the thermoresponsiveness of poly(2-isopropyl-2-oxazoline) in aqueous solution

Density discriminates between thermophilic and mesophilic proteins

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